MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03243747

Type: Neutral
Formula: C₂₁H₁₄BrNO

SMILES:

Brc1cc(\C=C\c2c3c(nc4c2cccc4)cccc3)c(O)cc1

InChI:

InChI=1/C21H14BrNO/c22-15-10-12-21(24)14(13-15)9-11-16-17-5-1-3-7-19(17)23-20-8-4-2-6-18(16)20/h1-13,24H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.18 kcal/mol

Physical Properties
Molecular Weight: 376.253 g/mol	logS: -7.10927	SlogP: 6.0265	Reactive groups: 0

Topological Properties
Globularity: 0.0513	Sterimol/B1: 2.52334	Sterimol/B2: 3.30627	Sterimol/B3: 4.51966
Sterimol/B4: 9.76719	Sterimol/L: 14.8007

Surface and Volume Properties
Accessible surface: 582.121	Positive charged surface: 258.212	Negative charged surface: 313.695	Volume: 322.25
Hydrophobic surface: 515.685	Hydrophilic surface: 66.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.